2-[[methyl-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid

C17H21N3O3 — CID 134701216

IUPAC2-[[methyl-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid
SMILESCN(Cc1nc(C(=O)O)co1)CC1Cc2ccccc2CN1C
InChIInChI=1S/C17H21N3O3/c1-19(10-16-18-15(11-23-16)17(21)22)9-14-7-12-5-3-4-6-13(12)8-20(14)2/h3-6,11,14H,7-10H2,1-2H3,(H,21,22)
InChIKeySAEIFTBHGLOZBK-UHFFFAOYSA-N
MW315.37 g/mol
LogP1.86
Rot. Bonds5

About 2-[[methyl-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid

2-[[methyl-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid (PubChem CID 134701216) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-[[methyl-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[methyl-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid
PubChem CID134701216
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name2-[[methyl-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid
SMILESCN(Cc1nc(C(=O)O)co1)CC1Cc2ccccc2CN1C
InChIInChI=1S/C17H21N3O3/c1-19(10-16-18-15(11-23-16)17(21)22)9-14-7-12-5-3-4-6-13(12)8-20(14)2/h3-6,11,14H,7-10H2,1-2H3,(H,21,22)
InChIKeySAEIFTBHGLOZBK-UHFFFAOYSA-N
XLogP1.86
TPSA69.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[methyl-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[[methyl-[[(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]amino]methyl]-1H-pyrazole-5-carboxylate
CID 95728208
2-[[methyl-[(3-methyl-2-pyridinyl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid
CID 134701429
2-methoxy-N-methyl-N-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]ethanamine
CID 90146772
5-methoxy-N-methyl-N-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-4-oxopyran-2-carboxamide
CID 96580049
N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 91774727
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methanamine
CID 56884251
N,1-dimethyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]indole-6-carboxamide
CID 70725270
5-(aminomethyl)-N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-1,3,4-oxadiazol-2-amine
CID 137341025
3-ethoxy-N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]propanamide
CID 70756048
2-(dimethylamino)-N,4-dimethyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]pyrimidine-5-carboxamide
CID 70723221
2-(dimethylamino)-N,4-dimethyl-N-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]pyrimidine-5-carboxamide
CID 96573603
methyl N-[2-[methyl-[[(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]amino]-2-oxoethyl]carbamate
CID 96580861

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-[[methyl-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid (CID 134701216) is 2-[[methyl-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-[[methyl-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-[[methyl-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid is CN(Cc1nc(C(=O)O)co1)CC1Cc2ccccc2CN1C.
What is the InChIKey of 2-[[methyl-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid?
The InChIKey is SAEIFTBHGLOZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-19(10-16-18-15(11-23-16)17(21)22)9-14-7-12-5-3-4-6-13(12)8-20(14)2/h3-6,11,14H,7-10H2,1-2H3,(H,21,22).
What are the key properties of 2-[[methyl-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid?
2-[[methyl-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 315.37 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 134701216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).